3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C21H37N5O — CID 111771442

IUPAC3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H37N5O/c1-6-26(7-2)15-9-10-17(3)25-21(23-5)24-14-13-18-11-8-12-19(16-18)20(27)22-4/h8,11-12,16-17H,6-7,9-10,13-15H2,1-5H3,(H,22,27)(H2,23,24,25)
InChIKeyRBHZBIWTYYAQKH-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.26
Rot. Bonds11

About 3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111771442) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111771442
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C21H37N5O/c1-6-26(7-2)15-9-10-17(3)25-21(23-5)24-14-13-18-11-8-12-19(16-18)20(27)22-4/h8,11-12,16-17H,6-7,9-10,13-15H2,1-5H3,(H,22,27)(H2,23,24,25)
InChIKeyRBHZBIWTYYAQKH-UHFFFAOYSA-N
XLogP2.26
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[N-[3-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634579
N-methyl-3-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111773376
1-[2-(3-chlorophenyl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999501
N-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111000099
3-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634394
N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111772768
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862
3-[2-[[N-[2-[ethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632247
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
1-[5-(diethylamino)pentan-2-yl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine
CID 110998649
3-[2-[[N-[2-[cyclopropyl(ethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634422

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111771442) is 3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN(CC)CCCC(C)N/C(=N\C)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is RBHZBIWTYYAQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-6-26(7-2)15-9-10-17(3)25-21(23-5)24-14-13-18-11-8-12-19(16-18)20(27)22-4/h8,11-12,16-17H,6-7,9-10,13-15H2,1-5H3,(H,22,27)(H2,23,24,25).
What are the key properties of 3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 375.56 g/mol, XLogP of 2.26, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111771442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).